CID 1993387

587003-80-3

Structural Information

Molecular Formula
C18H16BrF2N3O2S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=C(C=C(C=C3Br)F)F)SC(=C2C)C
InChI
InChI=1S/C18H16BrF2N3O2S2/c1-4-24-17(26)14-8(2)9(3)28-16(14)23-18(24)27-7-13(25)22-15-11(19)5-10(20)6-12(15)21/h5-6H,4,7H2,1-3H3,(H,22,25)
InChIKey
SCPOOLIZAJPYIT-UHFFFAOYSA-N
Compound name
N-(2-bromo-4,6-difluorophenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.98355 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.990826 183.9
[M+Na]+ 509.972768 200.0
[M-H]- 485.976274 190.5
[M+NH4]+ 505.017373 197.8
[M+K]+ 525.946708 184.1
[M+H-H2O]+ 469.980810 181.8
[M+HCOO]- 531.981751 192.9
[M+CH3COO]- 545.997401 233.1
[M+Na-2H]- 507.958216 183.4
[M]+ 486.98300142 208.9
[M]- 486.98409858 208.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.